NESI is a simple C++ program for conducting nonequilibrium molecular dynamics (NEMD) simulation for liquid-vapor interfaces. This code was used to generate the data in our forthcoming paper on interfacial thermodynamics [1].
The standard system contains walls at the top and bottom of the simulation cell which are either attractive or reflecting, ensuring that the adjoining phases are either liquid or vapor, respectively. Near these walls, thermodynamic baths are implemented which maintain constant temperature and chemical potential difference between components; for now only pure and binary systems are supported.
The code is capable of calculating a wide variety of spatially-resolved physical and thermodynamic properties on-the-fly. These include kinetic and potential energies, total and species momenta, chemical potentials, mass and species mass densities, stresses and pressures, energy and mass fluxes, and more.
To compile for single-core use:
make
For OpenMP support:
make omp
The program looks for a file called "input" which provides run instructions. An example input file is provided with comments.
To run the code, simple call ./nesi or ./nesi_omp depending on how you compiled (see above).
NESI is available under the MIT license, included in this repository.
[1] Rauscher, Oettinger, and de Pablo, "Nonequilibrium Statistical Thermodynamics of Multicomponent Interfaces," Submitted (2021).
Phil Rauscher, [email protected]